MolNFT v1 · #126693 · protein
Crystal structure of melk in complex with an inhibitor
5MAH · Maternal embryonic leucine zipper kinase: “Crystal structure of melk in complex with an inhibitor”. X-ray diffraction, 3 ligands (7KD, NA, CL), 3 pockets (best druggability 0.66). MolNFT v1 #126693 on GenesisL1: 3D structure…
- PDB
- 5MAH
- Type
- protein
- Length
- 316 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maternal embryonic leucine zipper kinase
- EC
- 2.7.11.1, 2.7.10.2
- UniProt
- Q14680
- Ligands
- 7KD, NA, CL
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maternal embryonic leucine zipper kinase (EC 2.7.11.1, 2.7.10.2) | protein | 316 | 45% helix, 15% strand | Q14680 |
Ligands and binding sites
- 7KD · ~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl) amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl) pyrimidin-2-yl]amino]benzamide · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 269 | 0.66 | 0.82 | 33 | 7KD |
| 2 | 202 | 0.57 | 0.80 | 25 | GOL |
| 3 | 64 | 0.33 | 0.76 | 12 | CL |
Compared structures
- 5MAH · Crystal structure of MELK in complex with an inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q14680 · AlphaFold monomer V2.0 prediction for maternal embryonic leucine zipper kinase (Q14680) · a predicted model of the same protein · chain A against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q14680
- Elsewhere: RCSB PDB 5MAH · PDBe 5MAH · UniProt Q14680
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